pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate

C19H19N3O3 — CID 15950843

IUPACpyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C19H19N3O3/c23-18(9-8-16-5-2-1-3-6-16)21-11-13-22(14-12-21)19(24)25-17-7-4-10-20-15-17/h1-10,15H,11-14H2/b9-8+
InChIKeyCOBSCIGYHUKBJQ-CMDGGOBGSA-N
MW337.38 g/mol
LogP2.44
Rot. Bonds3

About pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate

pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate (PubChem CID 15950843) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
PubChem CID15950843
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namepyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C19H19N3O3/c23-18(9-8-16-5-2-1-3-6-16)21-11-13-22(14-12-21)19(24)25-17-7-4-10-20-15-17/h1-10,15H,11-14H2/b9-8+
InChIKeyCOBSCIGYHUKBJQ-CMDGGOBGSA-N
XLogP2.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
CID 70476238
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
3-phenoxy-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108569437
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate (CID 15950843) is pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate is O=C(/C=C/c1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1.
What is the InChIKey of pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is COBSCIGYHUKBJQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-18(9-8-16-5-2-1-3-6-16)21-11-13-22(14-12-21)19(24)25-17-7-4-10-20-15-17/h1-10,15H,11-14H2/b9-8+.
What are the key properties of pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate?
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 15950843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).